Discover the Next Promising Drug Using Generative AI

Makya is the first user-friendly SaaS platform for AI-driven de novo drug design focused on Multi-Parametric Optimization (MPO). It enables design of novel and easy to make compounds in line with multi-objective blueprint with unprecedented speed, performance, and diversity. 

Makya offers multiple generative algorithms covering different use cases from hit discovery to lead optimization: fine tuning generator to find optimal solutions within your chemical space in line with your project blueprint; forward generator to design a focused library of compounds easily accessible from commercial starting materials.

KEY Features

Makya 3D

The new Makya 3D module enhances the user-experience and scientific utility of Makya. With an extensive set of 3D modeling features in both ligand-based and structure-based pipelines, with Makya 3D you can now calculate 3D scores and use these to guide generations natively in Makya.

Ligand-based Makya 3D:

  • Generate, then select conformers of a selected reference molecule
  • Generate new molecules with the same 3D shape and pharmacophores as the reference molecule, as well as other desired properties
  • Visualize and superpose molecules in 3D to compare different AI designs with the reference molecule

Structure-based Makya 3D:

  • Upload and visualize protein structures, protein-ligand/protein-protein interactions
  • Define the optimal interactions profile of the AI-designed molecules and use Iktos’s proprietary “Contact Score” to guide the molecular generators and design molecules with optimal interactions in the pocket
  • Generate and obtain novel molecules with optimal docking score, contact score, and other desired 3D, 2D or 1D scores
  • Compare the binding modes of generated compounds with your reference compounds
  • Use the docking software natively embedded in Makya or plug the docking software of your choice
Team it Up With Spaya

Concerned regarding the synthetic accessibility of the proposed compounds? Don’t worry! Makya is connected to Spaya, our AI-driven synthetic planning technology. All promising ideas proposed by Makya are scored by Spaya to make sure you will be able to easily synthesize your next target compound.

Python API

Do you prefer lines of codes rather than a fancy UI? Makya can be operated in Python and can be easily interfaced within your existing in-house machine learning workflows. We call Makya’s Python UI “PyMakya”.

Cloud Native

Makya is accessible as a SaaS platform running in Iktos’ private infrastructure, it can also easily be deployed in your virtual private cloud (AWS, Google cloud, Microsoft Azure) or on your premises.


Upload your project data

Define your target product profile


Review, assess and select the ideas designed by Makya’s AI engine

Makya automatically proposes new molecules for your small molecule discovery project in a few hours!

In just a few clicks, access the power of AI through our user friendly interface.

They trust us

This is how easy it is to use Makya

Interested in evaluating Makya?

Sign up to Makya newsletter

Iktos is a GDPR compliant organization. Please refer to our privacy policy.